3-[5-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 647570
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1C1CN(Cc2cc(no2)C(C)C)CCC1)c1cnccc1
• Canonical SMILES: CC(c1noc(c1)CN1CCCC(C1)c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)17-9-16(25-22-17)12-24-8-4-6-15(11-24)19-21-18(23-26-19)14-5-3-7-20-10-14/h3,5,7,9-10,13,15H,4,6,8,11-12H2,1-2H3
• InChIKey: SVGDZPXLGWTPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 3-(5-{1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{1-[(3-isopropylisoxazol-5-yl)methyl]piperidin-3-yl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4814119
• LogD (pH = 7.4): 2.2777803
• Log P: 3.144372
• 摩尔折射率: 109.6663 cm^3
• 极化性: 37.615707 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.93
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5